(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

C13H16N2O4S — CID 11044662

IUPAC(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
SMILESO[C@@H]1[C@@H](O)[C@H]2OC[C@@H]([C@H]1O)N2C(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2O4S/c16-9-8-6-19-12(11(18)10(9)17)15(8)13(20)14-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2,(H,14,20)/t8-,9+,10-,11+,12+/m0/s1
InChIKeySYFSGYWNWOOWIO-RNWYCLNJSA-N
MW296.35 g/mol
LogP-0.49
Rot. Bonds1

About (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide (PubChem CID 11044662) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide.

Molecular Properties

Compound Name(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
PubChem CID11044662
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
SMILESO[C@@H]1[C@@H](O)[C@H]2OC[C@@H]([C@H]1O)N2C(=S)Nc1ccccc1
InChIInChI=1S/C13H16N2O4S/c16-9-8-6-19-12(11(18)10(9)17)15(8)13(20)14-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2,(H,14,20)/t8-,9+,10-,11+,12+/m0/s1
InChIKeySYFSGYWNWOOWIO-RNWYCLNJSA-N
XLogP-0.49
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
The IUPAC name of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide (CID 11044662) is (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide.
What is the SMILES notation for (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
The canonical SMILES for (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide is O[C@@H]1[C@@H](O)[C@H]2OC[C@@H]([C@H]1O)N2C(=S)Nc1ccccc1.
What is the InChIKey of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
The InChIKey is SYFSGYWNWOOWIO-RNWYCLNJSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-9-8-6-19-12(11(18)10(9)17)15(8)13(20)14-7-4-2-1-3-5-7/h1-5,8-12,16-18H,6H2,(H,14,20)/t8-,9+,10-,11+,12+/m0/s1.
What are the key properties of (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide?
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide has a molecular weight of 296.35 g/mol, XLogP of -0.49, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-phenyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide is sourced from PubChem (CID 11044662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).